isocarbophos_CONF55_octanol

Title:	isocarbophos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389660
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF55_octanol
S	-3.884723	0.312435	0.668229
P	-2.217268	-0.611994	0.385354
O	2.871553	-0.232971	-0.631404
O	-1.118699	0.180594	-0.529310
O	-2.308511	-1.949809	-0.491773
O	1.089185	-1.377138	0.076617
N	-1.414677	-0.991690	1.756987
C	3.656436	-1.437632	-0.817542
C	1.034395	1.009818	0.062419
C	-0.342376	1.207203	-0.072947
C	1.643025	-0.328402	-0.158870
C	4.685764	-1.110076	-1.876013
C	4.281586	-1.852398	0.499248
C	1.831945	2.094572	0.427588
C	-0.905981	2.453444	0.153589
C	1.270711	3.334497	0.679304
C	-0.098133	3.511723	0.538452
C	-2.950070	-1.950977	-1.768158
H	3.000063	-2.229842	-1.184245
H	5.359617	-0.314276	-1.553439
H	5.288504	-1.995088	-2.080294
H	4.214787	-0.808448	-2.812309
H	4.931323	-1.068502	0.892517
H	4.889440	-2.745170	0.347608
H	3.532400	-2.092498	1.253944
H	2.900170	1.964848	0.537013
H	-1.969650	2.593922	0.014456
H	1.901514	4.161364	0.976256
H	-0.543028	4.481254	0.720339
H	-0.546386	-1.507967	1.699946
H	-1.961133	-1.176291	2.584988
H	-2.358023	-1.411760	-2.509242
H	-3.946224	-1.508918	-1.711974
H	-3.040600	-2.989857	-2.077157

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.927432
P2	O4	1.634521
P2	O5	1.602319
P2	N7	1.633921
O3	C11	1.319726
O3	C8	1.449792
O4	C10	1.365603
O5	C18	1.428551
O6	C11	1.209148
N7	H30	1.011793
N7	H31	1.009097
C8	C12	1.512339
C8	H19	1.092197
C8	C13	1.515513
C9	C10	1.397420
C9	C14	1.395036
C9	C11	1.486685
C10	C15	1.386393
C12	H22	1.090619
C12	H21	1.090079
C12	H20	1.091526
C13	H24	1.090653
C13	H23	1.091472
C13	H25	1.090181
C14	C16	1.384109
C14	H26	1.081622
C15	C17	1.385890
C15	H27	1.081889
C16	H28	1.081574
C16	C17	1.387437
C17	H29	1.082130
C18	H32	1.091091
C18	H33	1.091282
C18	H34	1.087634

Solvation input


CPCM Dielectric	-0.02483417Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1524.24192268	Eh
Nuclear Repulsion	1691.90515486	Eh
Electronic Energy	-3216.14707754	Eh
One Electron Energy	-5458.00631057	Eh
Two Electron Energy	2241.85923303	Eh
Potential Energy	-3043.64878752	Eh
Kinetic Energy	1519.40686483	Eh
Virial Ratio	2.00318220
Dispersion correction	-0.015970702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.05519	-20.61193	2.44325
y	-5.73738	5.56395	-0.17343
z	-4.96584	4.83039	-0.13545
μ [Debye]			6.23540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24192268	Eh
Final Single Point Energy	-1524.25789339
CPCM Dielectric	-0.02483417	Eh
Nuclear Repulsion	1691.90515486	Eh
Dispersion correction	-0.015970702	Eh

Report data

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